2-[5-(4-ethoxy-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]ethanamine

C12H14N4O3S — CID 82360125

IUPAC2-[5-(4-ethoxy-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]ethanamine
SMILESCCOc1ccc(-c2nnc(CCN)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O3S/c1-2-19-10-4-3-8(7-9(10)16(17)18)12-15-14-11(20-12)5-6-13/h3-4,7H,2,5-6,13H2,1H3
InChIKeyRFNDXFYIQQGCBN-UHFFFAOYSA-N
MW294.34 g/mol
LogP2.01
Rot. Bonds6

About 2-[5-(4-ethoxy-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]ethanamine

2-[5-(4-ethoxy-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]ethanamine (PubChem CID 82360125) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 2-[5-(4-ethoxy-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]ethanamine.

Molecular Properties

Compound Name2-[5-(4-ethoxy-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]ethanamine
PubChem CID82360125
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name2-[5-(4-ethoxy-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]ethanamine
SMILESCCOc1ccc(-c2nnc(CCN)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O3S/c1-2-19-10-4-3-8(7-9(10)16(17)18)12-15-14-11(20-12)5-6-13/h3-4,7H,2,5-6,13H2,1H3
InChIKeyRFNDXFYIQQGCBN-UHFFFAOYSA-N
XLogP2.01
TPSA104.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-(4-ethoxy-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82358631
5-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-2-methoxyphenol
CID 79732174
4-ethoxy-3-nitroaniline;hydrochloride
CID 171316041
2-iodo-5-(4-methoxy-3-nitrophenyl)-1,3,4-thiadiazole
CID 63383509
2-[5-(4-ethoxy-2,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 82360147
[3-(4-ethoxy-3-nitrophenyl)-1-methylpyrazol-5-yl]methanamine
CID 84761551
2-[4-(4-ethoxy-3-nitrophenyl)-1,3-thiazol-2-yl]acetic acid
CID 4036294
1-[4-(4-ethoxy-3-nitrophenyl)-1,3-thiazol-2-yl]ethanamine
CID 4558716
2-[5-(3-bromo-4-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 81488182
2-[5-(4-chloro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 82360112
2-[6-(4-ethoxy-3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid
CID 3652230
2-(5-ethoxy-4-methoxy-2-nitrophenyl)ethanamine
CID 112720413

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-ethoxy-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]ethanamine?
The IUPAC name of 2-[5-(4-ethoxy-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]ethanamine (CID 82360125) is 2-[5-(4-ethoxy-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]ethanamine.
What is the SMILES notation for 2-[5-(4-ethoxy-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]ethanamine?
The canonical SMILES for 2-[5-(4-ethoxy-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]ethanamine is CCOc1ccc(-c2nnc(CCN)s2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[5-(4-ethoxy-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]ethanamine?
The InChIKey is RFNDXFYIQQGCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-2-19-10-4-3-8(7-9(10)16(17)18)12-15-14-11(20-12)5-6-13/h3-4,7H,2,5-6,13H2,1H3.
What are the key properties of 2-[5-(4-ethoxy-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]ethanamine?
2-[5-(4-ethoxy-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]ethanamine has a molecular weight of 294.34 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-ethoxy-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]ethanamine is sourced from PubChem (CID 82360125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).